Compound Detail

CHEMBL600336

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O=C(Nc1ccc(-c2nc3cc(NC(=O)c4cccs4)ccc3[nH]2)cc1)c1cccs1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL600336
Phase	Preclinical
Structure Type	MOL
InChI Key	ALZVAGBHXQHAIA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

444.5

MW (Da)

5.86

ALogP

HBA

HBD

86.9

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C23H16N4O2S2
MW	444.54
Aromatic Rings	5
Heavy Atoms	31
NP-Likeness	-1.62

Activity Summary

IC50 7 meas. best 5.58

EC50 5 meas. best 6.65

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	6.65	5.87	225.0	3
Plasmodium falciparum CHEMBL364	EC50	5.81	5.755	1546.0	2
Estrogen receptor beta CHEMBL242	IC50	5.58	5.58	2611.2	1
Protein-tyrosine kinase 2-beta CHEMBL5469	IC50	5.4	5.4	3974.0	1
Apoptotic protease-activating factor 1 CHEMBL1795093	IC50	5.09	5.085	8210.0	2
Photoreceptor-specific nuclear receptor CHEMBL4374	IC50	5.03	5.03	9358.0	1
Peroxisome proliferator-activated receptor gamma/Nuclear receptor corepressor 2 CHEMBL2096976	IC50	4.98	4.98	10496.0	1
Mothers against decapentaplegic homolog 3 CHEMBL1293258	IC50	4.19	4.19	64430.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	225.0	nM	6.65	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito...	-
Unchecked	EC50	=	275.0	nM	6.56	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi...	-
Plasmodium falciparum	EC50	=	1546.0	nM	5.81	NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati...	18579783
Plasmodium falciparum	EC50	=	2008.0	nM	5.7	NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ...	18579783
Estrogen receptor beta	IC50	=	2611.21	nM	5.58	PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Res...	-
Protein-tyrosine kinase 2-beta	IC50	=	3974.0	nM	5.4	PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response bioche...	-
Apoptotic protease-activating factor 1	IC50	=	8210.0	nM	5.09	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore...	-
Apoptotic protease-activating factor 1	IC50	=	8370.0	nM	5.08	PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of Apaf-1 in a Fluor...	-
Photoreceptor-specific nuclear receptor	IC50	=	9358.0	nM	5.03	PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay ...	-
Peroxisome proliferator-activated receptor gamma/Nuclear receptor corepressor 2	IC50	=	10496.0	nM	4.98	PUBCHEM_BIOASSAY: Counterscreen for NR2E3 inverse agonists: TR-FRET-based bioche...	-
Unchecked	EC50	=	40128.0	nM	4.4	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito...	-
Mothers against decapentaplegic homolog 3	IC50	=	64430.0	nM	4.19	PUBCHEM_BIOASSAY: SMAD Transcription Factor Inhibitors Dose Response Confirmatio...	-

Literature References

PubMed	DOI	Target Context	# Activities
18579783	10.1073/pnas.0802982105	Plasmodium falciparum	2
18579783	10.1073/pnas.0802982105	Unchecked	1
18579783	10.1073/pnas.0802982105	Huh-7	1
22096101	10.1126/science.1211936	Plasmodium yoelii	1

Data from ChEMBL 36 via Core Engine